ACCESSION: MSBNK-Chubu_Univ-UT001463
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 4.66; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine lyso alkenyl 18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines
CH$FORMULA: C₂₃H₄₈NO₆P
CH$EXACT_MASS: 465.32192
CH$SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+
CH$LINK: INCHIKEY RGAPGIRIYHJSJY-HTXNQAPBSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.58 min (in paper: 5.2 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 464.31
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0f6t-0920600000-ec579b392fa8ca6741e2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.96 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -394 C5H11NO5P-
  267.21 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -219 C18H35O-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  139.87 63.4 65
  152.92 27.1 28
  195.96 978.0 999
  196.96 66.4 68
  206.90 6.4 7
  267.21 334.7 342
  268.27 15.7 16
  346.22 6.0 6
  377.12 11.7 12
  381.73 8.5 9
  390.40 15.6 16
  403.05 643.3 657
  404.17 127.1 130
  420.99 5.5 6
  422.34 16.8 17
  444.48 17.3 18
  445.91 4.9 5
//